UR-PG153   Click here for help

GtoPdb Ligand ID: 1201

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 96.16
Molecular weight 361.19
XLogP 2.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(CC(c1ccccc1)c1ccccc1)NC(=NCCc1cnc[nH]1)N
Isomeric SMILES O=C(CC(c1ccccc1)c1ccccc1)NC(=NCCc1cnc[nH]1)N
InChI InChI=1S/C21H23N5O/c22-21(24-12-11-18-14-23-15-25-18)26-20(27)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,14-15,19H,11-13H2,(H,23,25)(H3,22,24,26,27)
InChI Key BCIVIRNJAROBHW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3,3-diphenylpropanamide
Database Links Click here for help
ChEMBL Ligand CHEMBL499301
GtoPdb PubChem SID 135651301
PubChem CID 25150700
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